Bis(4-cyanophenyl)methanol

Base Information

• Chemical Name: Bis(4-cyanophenyl)methanol
• CAS No.: 134521-16-7
• Molecular Formula: C15H10N2O
• Molecular Weight: 234.257
• Hs Code.: 29269090
• European Community (EC) Number: 603-830-7
• UNII: 3WEU2JKQ13
• DSSTox Substance ID: DTXSID10440392
• Nikkaji Number: J1.439.486I
• Wikidata: Q27258134
• Mol file: 134521-16-7.mol

Synonyms:4,4'-methanol-bisbenzonitrile;4,4'-methanolbisbenzonitrile

Chemical Property of Bis(4-cyanophenyl)methanol

Chemical Property:

• Appearance/Colour: White or off-white crystalline powder
• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 158-159 °C
• Refractive Index: 1.644
• Boiling Point: 473.5 °C at 760 mmHg
• PKA: 12.80±0.20(Predicted)
• Flash Point: 240.1 °C
• PSA: 67.81000
• Density: 1.27 g/cm³
• LogP: 2.51166
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 234.079312947
• Heavy Atom Count: 18
• Complexity: 322

Purity/Quality:

98%,99%, ^*data from raw suppliers

Bis(4-cyanophenyl)methanol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C#N)C(C2=CC=C(C=C2)C#N)O
• Uses: A metabolite of Letrozole

Technology Process of Bis(4-cyanophenyl)methanol

There total 5 articles about Bis(4-cyanophenyl)methanol which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 100.0%

4,4'-dicyanobenzophenone (32446-66-5) → 4,4'-Methanol-bisbenzonitrile (134521-16-7)

Guidance literature:

With sodium tetrahydroborate; In methanol; at 0 ℃; for 0.5h;

DOI:10.1002/ejoc.201402270

Reference yield: 30.0%

4-cyanobenzaldehyde (105-07-7) → 4,4'-dicyanobenzophenone (32446-66-5) + 4,4'-Methanol-bisbenzonitrile (134521-16-7) + benzonitrile (100-47-0)

Guidance literature:

With rhodium(II) acetate; 1,3-bis-(diphenylphosphino)propane; In toluene; at 200 ℃; for 5.5h; Temperature;

DOI:10.1002/anie.201407219

Reference yield:

4,4'-diaminobenzophenone (611-98-3) → 4,4'-Methanol-bisbenzonitrile (134521-16-7)

Guidance literature:

Multi-step reaction with 2 steps

1: sodium nitrite; aqueous hydrochloric acid; water / weiteres Reagens: Natriumcarbonat

2: amalgamated aluminium; ethanolic ammonia

With hydrogenchloride; aluminium amalgam; ammonia; water; sodium nitrite;

upstream raw materials:

4,4'-dicyanobenzophenone

4,4'-diaminobenzophenone

bis(p-methylphenyl)-methanone

4-bromobenzenecarbonitrile

Downstream raw materials:

toluene-4-sulfonic acid bis-(4-cyano-phenyl)-methyl ester

trichloroacetimidate bis-(4-cyanophenyl)methyl ester

4,4'-dicyanobenzophenone

4-[(4-cyanophenyl)methanehydrazonoyl]benzonitrile

Refernces

• 1、 -. "SMALL MOLECULE LFA-1 INHIBITORS". Page/Page column 121. . Retrieved 2016/01/01.
• 2、 -. "PROCESS FOR PREPARING LETROZOLE". Page/Page column 6. . Retrieved 2010/11/27.